(2R,3R,6R)-3-(4-fluorophenyl)-5-(1-methyl-1H-indazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 325027
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C24H25FN4O/c1-27-20-5-3-2-4-18(20)21(26-27)24(30)29-14-19(15-6-8-17(25)9-7-15)23-22(29)16-10-12-28(23)13-11-16/h2-9,16,19,22-23H,10-14H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: LOAVMCXOUMKFNI-WWPVKYPJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(1-methyl-1H-indazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(1-methylindazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-3-(4-fluorophenyl)-5-[(1-methyl-1H-indazol-3-yl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7281087
• LogD (pH = 7.4): 2.4908664
• Log P: 3.1835067
• 摩尔折射率: 125.0536 cm^3
• 极化性: 44.40164 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2